Information card for entry 2017700
Common name |
acetoguanaminium 3-hydroxypicolinate monohydrate |
Chemical name |
2,4-diamino-6-methyl-1,3,5-triazinium 3-hydroxypicolinate monohydrate |
Formula |
C10 H14 N6 O4 |
Calculated formula |
C10 H14 N6 O4 |
SMILES |
[nH+]1c(N)nc(N)nc1C.[O-]C(=O)c1ncccc1O.O |
Title of publication |
Charge-assisted hydrogen-bonded supramolecular networks in acetoguanaminium hydrogen phthalate, acetoguanaminium hydrogen maleate and acetoguanaminium 3-hydroxypicolinate monohydrate |
Authors of publication |
Thanigaimani, Kaliyaperumal; Devi, Periasamy; Muthiah, Packianathan Thomas; Lynch, Daniel E.; Butcher, Ray J. |
Journal of publication |
Acta Crystallographica Section C |
Year of publication |
2010 |
Journal volume |
66 |
Journal issue |
7 |
Pages of publication |
o324 - o328 |
a |
7.0397 ± 0.0016 Å |
b |
24.68 ± 0.005 Å |
c |
7.5047 ± 0.0019 Å |
α |
90° |
β |
94.462 ± 0.007° |
γ |
90° |
Cell volume |
1299.9 ± 0.5 Å3 |
Cell temperature |
296 ± 2 K |
Ambient diffraction temperature |
296 ± 2 K |
Number of distinct elements |
4 |
Space group number |
14 |
Hermann-Mauguin space group symbol |
P 1 21/c 1 |
Hall space group symbol |
-P 2ybc |
Residual factor for all reflections |
0.084 |
Residual factor for significantly intense reflections |
0.0512 |
Weighted residual factors for significantly intense reflections |
0.1354 |
Weighted residual factors for all reflections included in the refinement |
0.1539 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.032 |
Diffraction radiation wavelength |
0.71073 Å |
Diffraction radiation type |
MoKα |
Has coordinates |
Yes |
Has disorder |
No |
Has Fobs |
Yes |
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